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Also known as: 82104-74-3, 1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile, 1-oxo-3h-2-benzofuran-5-carbonitrile, 5-cyano phthalide, 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile, 5-isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-
Molecular Formula
C9H5NO2
Molecular Weight
159.14  g/mol
InChI Key
XEEGWTLAFIZLSF-UHFFFAOYSA-N

CAS 82104-74-3
1 2D Structure

CAS 82104-74-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-oxo-3H-2-benzofuran-5-carbonitrile
2.1.2 InChI
InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
2.1.3 InChI Key
XEEGWTLAFIZLSF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=C(C=CC(=C2)C#N)C(=O)O1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 82104-74-3

2. 1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

3. 1-oxo-3h-2-benzofuran-5-carbonitrile

4. 5-cyano Phthalide

5. 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

6. 5-isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-

7. Mfcd01072882

8. 1,3-dihydro-1-oxoisobenzofuran-5-carbonitrile

9. 5-cyanophthalid

10. Einecs 279-900-2

11. 5-cyanophthalide, 97%

12. Ec 279-900-2

13. Schembl1641

14. Dtxsid40868641

15. Zinc337934

16. Amy40169

17. Bcp13095

18. Ac9502

19. Akos015836116

20. Ac-5340

21. Cs-w016184

22. As-11983

23. Bp-12876

24. Sy051382

25. Db-056572

26. Diethyl 1-butylpyrrolidine-2,5-dicarboxylate

27. Ft-0620351

28. 104c743

29. A840246

30. Ar-011/40257489

31. W-104188

2.3 Create Date
2005-07-09
3 Chemical and Physical Properties
Molecular Weight 159.14 g/mol
Molecular Formula C9H5NO2
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass159.032028402 g/mol
Monoisotopic Mass159.032028402 g/mol
Topological Polar Surface Area50.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity253
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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